3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

C21H22Cl2FN7O — CID 77441355

IUPAC3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(Nc2cc(Cl)c(F)c(Cl)c2)CCCN1C1CCCN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C21H22Cl2FN7O/c22-15-7-12(8-16(23)18(15)24)28-17-4-2-6-31(21(17)32)13-3-1-5-30(10-13)20-14-9-27-29-19(14)25-11-26-20/h7-9,11,13,17,28H,1-6,10H2,(H,25,26,27,29)
InChIKeyVLVOLTIXBKSOMQ-UHFFFAOYSA-N
MW478.36 g/mol
LogP3.87
Rot. Bonds4

About 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (PubChem CID 77441355) has the molecular formula C21H22Cl2FN7O and a molecular weight of 478.36 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
PubChem CID77441355
Molecular FormulaC21H22Cl2FN7O
Molecular Weight478.36 g/mol
Exact Mass477.12
IUPAC Name3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(Nc2cc(Cl)c(F)c(Cl)c2)CCCN1C1CCCN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C21H22Cl2FN7O/c22-15-7-12(8-16(23)18(15)24)28-17-4-2-6-31(21(17)32)13-3-1-5-30(10-13)20-14-9-27-29-19(14)25-11-26-20/h7-9,11,13,17,28H,1-6,10H2,(H,25,26,27,29)
InChIKeyVLVOLTIXBKSOMQ-UHFFFAOYSA-N
XLogP3.87
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The IUPAC name of 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (CID 77441355) is 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The canonical SMILES for 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is O=C1C(Nc2cc(Cl)c(F)c(Cl)c2)CCCN1C1CCCN(c2ncnc3[nH]ncc23)C1.
What is the InChIKey of 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The InChIKey is VLVOLTIXBKSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN7O/c22-15-7-12(8-16(23)18(15)24)28-17-4-2-6-31(21(17)32)13-3-1-5-30(10-13)20-14-9-27-29-19(14)25-11-26-20/h7-9,11,13,17,28H,1-6,10H2,(H,25,26,27,29).
What are the key properties of 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one has a molecular weight of 478.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-fluoroanilino)-1-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 77441355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).